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Electron-gas theory of the chemical shift

 

作者: ChristopherJ. Grayce,   RobertA. Harris,  

 

期刊: Molecular Physics  (Taylor Available online 1990)
卷期: Volume 71, issue 1  

页码: 1-16

 

ISSN:0026-8976

 

年代: 1990

 

DOI:10.1080/00268979000101611

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

We construct a gauge-invariant approximation of the energy density of an interacting electron gas in the presence of a non-uniform magnetic field. The interaction is approximated by a slowly varying local potential. The magnetic field is a superposition of a constant fieldBand that due to a magnetic dipoleμ, thus making the energy density suitable for direct calculation of chemical-shift tensors of, for example, interacting closed-shell systems. Unlike a similar theory for the magnetic susceptibility, the field-dependent exchange energy does not diverge.

 

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